4-[(3-bromothiophen-2-yl)methyl]morpholine;(3-bromothiophen-2-yl)-morpholin-4-ylmethanone

C18H22Br2N2O3S2 — CID 161198104

IUPAC4-[(3-bromothiophen-2-yl)methyl]morpholine;(3-bromothiophen-2-yl)-morpholin-4-ylmethanone
SMILESBrc1ccsc1CN1CCOCC1.O=C(c1sccc1Br)N1CCOCC1
InChIInChI=1S/C9H10BrNO2S.C9H12BrNOS/c10-7-1-6-14-8(7)9(12)11-2-4-13-5-3-11;10-8-1-6-13-9(8)7-11-2-4-12-5-3-11/h1,6H,2-5H2;1,6H,2-5,7H2
InChIKeyUUPSMRRESZAFAC-UHFFFAOYSA-N
MW538.33 g/mol
LogP4.33
Rot. Bonds3

About 4-[(3-bromothiophen-2-yl)methyl]morpholine;(3-bromothiophen-2-yl)-morpholin-4-ylmethanone

4-[(3-bromothiophen-2-yl)methyl]morpholine;(3-bromothiophen-2-yl)-morpholin-4-ylmethanone (PubChem CID 161198104) has the molecular formula C18H22Br2N2O3S2 and a molecular weight of 538.33 g/mol. Its IUPAC name is 4-[(3-bromothiophen-2-yl)methyl]morpholine;(3-bromothiophen-2-yl)-morpholin-4-ylmethanone.

Molecular Properties

Compound Name4-[(3-bromothiophen-2-yl)methyl]morpholine;(3-bromothiophen-2-yl)-morpholin-4-ylmethanone
PubChem CID161198104
Molecular FormulaC18H22Br2N2O3S2
Molecular Weight538.33 g/mol
Exact Mass535.94
IUPAC Name4-[(3-bromothiophen-2-yl)methyl]morpholine;(3-bromothiophen-2-yl)-morpholin-4-ylmethanone
SMILESBrc1ccsc1CN1CCOCC1.O=C(c1sccc1Br)N1CCOCC1
InChIInChI=1S/C9H10BrNO2S.C9H12BrNOS/c10-7-1-6-14-8(7)9(12)11-2-4-13-5-3-11;10-8-1-6-13-9(8)7-11-2-4-12-5-3-11/h1,6H,2-5H2;1,6H,2-5,7H2
InChIKeyUUPSMRRESZAFAC-UHFFFAOYSA-N
XLogP4.33
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.33
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 4-[(3-bromothiophen-2-yl)methyl]morpholine;(3-bromothiophen-2-yl)-morpholin-4-ylmethanone with MolForge

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Related Compounds

N-[(3-bromothiophen-2-yl)methyl]morpholine-4-carboxamide
CID 78983752
(3-bromothiophen-2-yl)-(2-methylmorpholin-4-yl)methanone
CID 47039165
(3-bromothiophen-2-yl)-(2,5-dihydropyrrol-1-yl)methanone
CID 130616054
2-[4-[(3-bromothiophen-2-yl)methyl]morpholin-2-yl]acetic acid
CID 66435818
8-azaspiro[4.5]decan-8-yl-(3-bromothiophen-2-yl)methanone
CID 63801298
(3-bromothiophen-2-yl)-(3-methylpyrrolidin-1-yl)methanone
CID 62613244
[(2R)-2-[(1S)-1-aminoethyl]morpholin-4-yl]-(3-bromothiophen-2-yl)methanone
CID 99598727
1-[4-(3-methylthiophene-2-carbonyl)piperazin-1-yl]-2-morpholin-4-ylethane-1,2-dione
CID 55470352
morpholin-4-yl-(3-phenylthiophen-2-yl)methanone
CID 18105345
1-(3-bromothiophen-2-yl)-3-methyl-3-morpholin-4-ylbutan-2-one
CID 79045801
(3-bromothiophen-2-yl)-(3,6-dihydro-2H-pyridin-1-yl)methanone
CID 115970006
(3-bromothiophen-2-yl)-[4-(methylamino)piperidin-1-yl]methanone;hydrochloride
CID 119562122

Frequently Asked Questions

What is the IUPAC name of 4-[(3-bromothiophen-2-yl)methyl]morpholine;(3-bromothiophen-2-yl)-morpholin-4-ylmethanone?
The IUPAC name of 4-[(3-bromothiophen-2-yl)methyl]morpholine;(3-bromothiophen-2-yl)-morpholin-4-ylmethanone (CID 161198104) is 4-[(3-bromothiophen-2-yl)methyl]morpholine;(3-bromothiophen-2-yl)-morpholin-4-ylmethanone.
What is the SMILES notation for 4-[(3-bromothiophen-2-yl)methyl]morpholine;(3-bromothiophen-2-yl)-morpholin-4-ylmethanone?
The canonical SMILES for 4-[(3-bromothiophen-2-yl)methyl]morpholine;(3-bromothiophen-2-yl)-morpholin-4-ylmethanone is Brc1ccsc1CN1CCOCC1.O=C(c1sccc1Br)N1CCOCC1.
What is the InChIKey of 4-[(3-bromothiophen-2-yl)methyl]morpholine;(3-bromothiophen-2-yl)-morpholin-4-ylmethanone?
The InChIKey is UUPSMRRESZAFAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10BrNO2S.C9H12BrNOS/c10-7-1-6-14-8(7)9(12)11-2-4-13-5-3-11;10-8-1-6-13-9(8)7-11-2-4-12-5-3-11/h1,6H,2-5H2;1,6H,2-5,7H2.
What are the key properties of 4-[(3-bromothiophen-2-yl)methyl]morpholine;(3-bromothiophen-2-yl)-morpholin-4-ylmethanone?
4-[(3-bromothiophen-2-yl)methyl]morpholine;(3-bromothiophen-2-yl)-morpholin-4-ylmethanone has a molecular weight of 538.33 g/mol, XLogP of 4.33, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-bromothiophen-2-yl)methyl]morpholine;(3-bromothiophen-2-yl)-morpholin-4-ylmethanone is sourced from PubChem (CID 161198104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).